logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC04979687

 MMsINC code: MMs01571537
Type: Neutral
Formula: C11H8BrClN4
SMILES:   Brc1ccccc1\C=N\Nc1nnc(Cl)cc1
InChI:   InChI=1/C11H8BrClN4/c12-9-4-2-1-3-8(9)7-14-16-11-6-5-10(13)15-17-11/h1-7H,(H,16,17)/b14-7+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.57 g/mol  logS: -4.18879  SlogP: 3.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22601e-07  Sterimol/B1: 2.16498  Sterimol/B2: 2.16702  Sterimol/B3: 3.21154
  Sterimol/B4: 4.79426  Sterimol/L: 15.3726 
 
 Surface and Volume Properties
  Accessible surface: 466.924  Positive charged surface: 193.515  Negative charged surface: 273.408  Volume: 236.25
  Hydrophobic surface: 384.977  Hydrophilic surface: 81.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.